MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00283846

Type: Ionized
Formula: C₁₅H₈NO₅S-

SMILES:

S1\C(=C\c2oc(cc2)-c2cc(ccc2)C(=O)[O-])\C(=O)NC1=O

InChI:

InChI=1/C15H9NO5S/c17-13-12(22-15(20)16-13)7-10-4-5-11(21-10)8-2-1-3-9(6-8)14(18)19/h1-7H,(H,18,19)(H,16,17,20)/p-1/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.879 kcal/mol

Physical Properties
Molecular Weight: 314.297 g/mol	logS: -5.46726	SlogP: 1.634	Reactive groups: 0

Topological Properties
Globularity: 0.0209855	Sterimol/B1: 2.92429	Sterimol/B2: 3.06403	Sterimol/B3: 5.04386
Sterimol/B4: 5.9769	Sterimol/L: 14.0374

Surface and Volume Properties
Accessible surface: 500.284	Positive charged surface: 211.693	Negative charged surface: 288.592	Volume: 261.25
Hydrophobic surface: 251.668	Hydrophilic surface: 248.616

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00283845
ASINEX-ZINC03029889